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	hartrees
Energy at 0K	-594.842947
Energy at 298.15K	-594.855225
HF Energy	-594.842947
Nuclear repulsion energy	310.381644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2990	20.83
2	A	3065	2959	73.73
3	A	3054	2948	48.93
4	A	3031	2926	17.46
5	A	3015	2911	21.70
6	A	3004	2900	18.61
7	A	1499	1447	3.34
8	A	1487	1436	10.99
9	A	1475	1424	7.85
10	A	1388	1340	1.06
11	A	1343	1297	4.38
12	A	1270	1226	1.68
13	A	1245	1202	4.91
14	A	1084	1046	2.19
15	A	1024	989	0.90
16	A	983	949	8.58
17	A	841	812	2.81
18	A	814	786	2.06
19	A	642	620	4.15
20	A	502	485	0.75
21	A	355	343	0.43
22	A	343	331	0.09
23	A	173	167	1.96
24	A	3098	2991	13.81
25	A	3057	2951	21.82
26	A	3032	2928	16.01
27	A	3015	2911	52.69
28	A	1479	1428	3.82
29	A	1471	1420	1.29
30	A	1389	1341	0.03
31	A	1378	1331	0.06
32	A	1306	1260	18.48
33	A	1293	1249	2.74
34	A	1169	1129	0.08
35	A	1108	1069	0.71
36	A	1084	1047	0.06
37	A	938	905	0.19
38	A	914	882	4.48
39	A	801	773	0.12
40	A	674	651	0.69
41	A	400	387	0.12
42	A	232	224	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.751	-1.323	0.000
C2	0.808	1.528	0.000
C3	0.140	1.014	1.283
C4	0.140	1.014	-1.283
C5	0.140	-0.512	1.383
C6	0.140	-0.512	-1.383
H7	0.798	2.622	0.000
H8	1.862	1.229	0.000
H9	1.165	-0.893	1.421
H10	1.165	-0.893	-1.421
H11	0.663	1.423	2.153
H12	0.663	1.423	-2.153
H13	-0.891	1.374	1.329
H14	-0.891	1.374	-1.329
H15	-0.365	-0.844	-2.291
H16	-0.365	-0.844	2.291

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2494	2.8106	2.8106	1.8340	1.8340	4.2373	3.6528	2.4236	2.4236	3.7651	3.7651	3.0096	3.0096	2.3718	2.3718
C2	3.2494		1.5346	1.5346	2.5541	2.5541	1.0931	1.0963	2.8302	2.8302	2.1609	2.1609	2.1628	2.1628	3.5000	3.5000
C3	2.8106	1.5346		2.5650	1.5298	3.0716	2.1590	2.1579	2.1693	3.4632	1.0951	3.4995	1.0936	2.8312	4.0588	2.1732
C4	2.8106	1.5346	2.5650		3.0716	1.5298	2.1590	2.1579	3.4632	2.1693	3.4995	1.0951	2.8312	1.0936	2.1732	4.0588
C5	1.8340	2.5541	1.5298	3.0716		2.7659	3.4881	2.8128	1.0936	3.0091	2.1479	4.0652	2.1507	3.4611	3.7230	1.0905
C6	1.8340	2.5541	3.0716	1.5298	2.7659		3.4881	2.8128	3.0091	1.0936	4.0652	2.1479	3.4611	2.1507	1.0905	3.7230
H7	4.2373	1.0931	2.1590	2.1590	3.4881	3.4881		1.7528	3.8087	3.8087	2.4682	2.4682	2.4852	2.4852	4.3136	4.3136
H8	3.6528	1.0963	2.1579	2.1579	2.8128	2.8128	1.7528		2.6475	2.6475	2.4724	2.4724	3.0612	3.0612	3.8088	3.8088
H9	2.4236	2.8302	2.1693	3.4632	1.0936	3.0091	3.8087	2.6475		2.8412	2.4806	4.2884	3.0619	4.1145	4.0147	1.7609
H10	2.4236	2.8302	3.4632	2.1693	3.0091	1.0936	3.8087	2.6475	2.8412		4.2884	2.4806	4.1145	3.0619	1.7609	4.0147
H11	3.7651	2.1609	1.0951	3.4995	2.1479	4.0652	2.4682	2.4724	2.4806	4.2884		4.3069	1.7602	3.8143	5.0937	2.4929
H12	3.7651	2.1609	3.4995	1.0951	4.0652	2.1479	2.4682	2.4724	4.2884	2.4806	4.3069		3.8143	1.7602	2.4929	5.0937
H13	3.0096	2.1628	1.0936	2.8312	2.1507	3.4611	2.4852	3.0612	3.0619	4.1145	1.7602	3.8143		2.6587	4.2776	2.4735
H14	3.0096	2.1628	2.8312	1.0936	3.4611	2.1507	2.4852	3.0612	4.1145	3.0619	3.8143	1.7602	2.6587		2.4735	4.2776
H15	2.3718	3.5000	4.0588	2.1732	3.7230	1.0905	4.3136	3.8088	4.0147	1.7609	5.0937	2.4929	4.2776	2.4735		4.5813
H16	2.3718	3.5000	2.1732	4.0588	1.0905	3.7230	4.3136	3.8088	1.7609	4.0147	2.4929	5.0937	2.4735	4.2776	4.5813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	113.030	S1	C5	H9	109.127
S1	C5	H16	105.552	S1	C6	C4	113.030
S1	C6	H10	109.127	S1	C6	H15	105.552
C2	C3	C5	112.917	C2	C3	H11	109.377
C2	C3	H13	109.617	C2	C4	C6	112.917
C2	C4	H12	109.377	C2	C4	H14	109.617
C3	C2	C4	113.386	C3	C2	H7	109.341
C3	C2	H8	109.081	C3	C5	H9	110.460
C3	C5	H16	110.954	C4	C2	H7	109.341
C4	C2	H8	109.081	C4	C6	H10	110.460
C4	C6	H15	110.954	C5	S1	C6	97.887
C5	C3	H11	108.692	C5	C3	H13	108.997
C6	C4	H12	108.692	C6	C4	H14	108.997
H7	C2	H8	106.369	H9	C5	H16	107.462
H10	C6	H15	107.462	H11	C3	H13	107.066
H12	C4	H14	107.066

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	-0.016
2	C	-0.221
3	C	-0.201
4	C	-0.201
5	C	-0.321
6	C	-0.321
7	H	0.127
8	H	0.106
9	H	0.133
10	H	0.133
11	H	0.123
12	H	0.123
13	H	0.112
14	H	0.112
15	H	0.155
16	H	0.155

	x	y	z	Total
	1.221	1.412	0.000	1.867
CHELPG
AIM
ESP

	x	y	z
x	9.892	1.094	0.000
y	1.094	11.193	0.000
z	0.000	0.000	12.170

<r²>	198.875
(<r²>)^1/2	14.102

All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)